methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate

C27H32ClNO3 — CID 71020451

IUPACmethyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)CCN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1
InChIInChI=1S/C27H32ClNO3/c1-27(2,17-25(30)31-3)12-15-29-13-10-19(11-14-29)26-22-9-8-21(28)16-20(22)18-32-24-7-5-4-6-23(24)26/h4-9,16H,10-15,17-18H2,1-3H3
InChIKeyXTOIUYUMZPOIFT-UHFFFAOYSA-N
MW454.01 g/mol
LogP6.11
Rot. Bonds5

About methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate

methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate (PubChem CID 71020451) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
PubChem CID71020451
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Namemethyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)CCN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1
InChIInChI=1S/C27H32ClNO3/c1-27(2,17-25(30)31-3)12-15-29-13-10-19(11-14-29)26-22-9-8-21(28)16-20(22)18-32-24-7-5-4-6-23(24)26/h4-9,16H,10-15,17-18H2,1-3H3
InChIKeyXTOIUYUMZPOIFT-UHFFFAOYSA-N
XLogP6.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate?
The IUPAC name of methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate (CID 71020451) is methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate.
What is the SMILES notation for methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate?
The canonical SMILES for methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate is COC(=O)CC(C)(C)CCN1CCC(=C2c3ccc(Cl)cc3COc3ccccc32)CC1.
What is the InChIKey of methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate?
The InChIKey is XTOIUYUMZPOIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO3/c1-27(2,17-25(30)31-3)12-15-29-13-10-19(11-14-29)26-22-9-8-21(28)16-20(22)18-32-24-7-5-4-6-23(24)26/h4-9,16H,10-15,17-18H2,1-3H3.
What are the key properties of methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate?
methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate has a molecular weight of 454.01 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate is sourced from PubChem (CID 71020451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).